CID 118585

4-((4-(dimethylamino)phenyl)methylene)-3-methyl-1-(4-sulfophenyl)-2-pyrazoline-5-one, sodium salt

Structural Information

Molecular Formula
C19H19N3O4S
SMILES
CC1=NN(C(=O)C1=CC2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C19H19N3O4S/c1-13-18(12-14-4-6-15(7-5-14)21(2)3)19(23)22(20-13)16-8-10-17(11-9-16)27(24,25)26/h4-12H,1-3H3,(H,24,25,26)
InChIKey
VRZMESZQDKLNTR-UHFFFAOYSA-N
Compound name
4-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

35
Patents

385.10962 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.11690 190.5
[M+Na]+ 408.09884 199.5
[M-H]- 384.10234 199.0
[M+NH4]+ 403.14344 201.6
[M+K]+ 424.07278 194.3
[M+H-H2O]+ 368.10688 182.0
[M+HCOO]- 430.10782 206.2
[M+CH3COO]- 444.12347 219.0
[M+Na-2H]- 406.08429 189.6
[M]+ 385.10907 194.4
[M]- 385.11017 194.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe